PubChemLite - Jnk-in-8 (C29H29N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)/C=C/CN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4

InChI

InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+

InChIKey

GJFCSAPFHAXMSF-UXBLZVDNSA-N

Compound name

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	508.24556	224.8
[M+Na]+	530.22750	237.5
[M+NH4]+	525.27210	228.5
[M+K]+	546.20144	229.9
[M-H]-	506.23100	232.9
[M+Na-2H]-	528.21295	235.5
[M]+	507.23773	228.6
[M]-	507.23883	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.24556

224.8

[M+Na]+

530.22750

237.5

[M+NH4]+

525.27210

228.5

[M+K]+

546.20144

229.9

[M-H]-

506.23100

232.9

[M+Na-2H]-

528.21295

235.5

[M]+

507.23773

228.6

[M]-

507.23883

228.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Jnk-in-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe